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Identification

Personal identification

Full name
Benedito José Costa Cabral

Citation names

  • Cabral, Benedito
  • Cabral, bjc
  • Costa Cabral, BJ

Author identifiers

Ciência ID
F81B-1128-152C
ORCID iD
0000-0003-4824-3530
Education
Degree Classification
1980/09/01 - 1985/12/04
Concluded
 Doctorar d'Etat es Sciences Physiques (Docteur)
Université de Lorraine, France
1975/02/01 - 1977/06/21
Concluded
 Master in Physis (Master)
Universidade de Brasília, Brazil
1971/02/01 - 1974/06/30
Concluded
 Physics (Bachelor)
Universidade de Brasília, Brazil
Affiliation

Science

Category
Host institution 		Employer
2023/04/06 - Current Invited Coordinator Researcher (Research) Universidade de Brasília, Brazil
2023/09/15 - 2023/12/15 Visiting Researcher (Research) Ecole Normale Superieure Departement de Chimie, France
2020/09/10 - 2022/09/09 Invited Coordinator Researcher (Research) Universidade de Brasília, Brazil

Teaching in Higher Education

Category
Host institution 		Employer
2016 - 2019 Associate Professor (University Teacher) Universidade de Lisboa, Portugal
2016 - 2019 Associate Professor (University Teacher) Universidade de Lisboa, Portugal
2013 - 2016 Associate Professor (University Teacher) Universidade de Lisboa Faculdade de Ciências, Portugal
2013 - 2016 Associate Professor (University Teacher) Universidade de Lisboa Faculdade de Ciências, Portugal
Projects

Contract

Designation Funders
2018/08/02 - Current Theoretical design of molecular machines with applications in organic photovoltaics and solar thermal energy storage
PTDC/QUI-QFI/29174/2017
Principal investigator
Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2008/01 - 2011/03 Electronic properties of hydrogen bond networks. Implications for the understanding of molecular mechanisms of photosynthesis.
PTDC/QUI/68226/2006
 Fundação para a Ciência e a Tecnologia
2002/01 - 2006/08 Structure, Dynamics, and Thermochemistry of Liquids and Molecular Solutions by ab initio Computational Simulation.
POCTI/QUI/43315/2001
 Fundação para a Ciência e a Tecnologia
Outputs

Publications

Book chapter
  1. Cardenuto, Marcelo Hidalgo; Coutinho, Kaline; Cabral, Benedito J. C.; Canuto, Sylvio; Sabin, JR; CabreraTrujillo, R. "Electronic Properties in Supercritical Fluids: The Absorption Spectrum of p-Nitroaniline in Supercritical Water". 323-339. 2015.
    10.1016/bs.aiq.2015.03.006
  2. Cabral, Benedito. "Structure and Electronic Properties of Liquids and Complex Molecules in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics". In Chapter 7. Switzerland, 2015.
  3. Mata, Ricardo A.; Costa Cabral, B. J.; Sabin, JR; Brandas, E; Canuto, S. "QM/MM Approaches to the Electronic Spectra of Hydrogen-Bonding Systems with Connection to Many-Body Decomposition Schemes". 99-144. 2010.
    10.1016/S0065-3276(10)59004-X
  4. Cabral, Benedito. "Electronic properties of hydrogen bond networks:implications for solvents effects in polar liquids". Germany, 2008.
  5. Cabral, BJC; Fernandes, FMSS; Bernardi, F; Rivail, JL. "Dynamics and structure of molten CsAu". 129-133. 1995.
  6. Freitas, FFM; Cabral, BJC; Fernandes, FMSS; Bernardi, F; Rivail, JL. "Dynamics of liquid CH3I". 309-312. 1995.
Journal article
  1. João B. L. Martins; Benedito J. C. Cabral. "Electron binding energies of SO2 at the surface of a water cluster". The Journal of Chemical Physics (2023): https://doi.org/10.1063/5.0182192.
    10.1063/5.0182192
  2. Isaac O. M. Magalhães; Benedito J. C. Cabral; João B. L. Martins. "Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H2S···SO2". Molecules (2023): https://doi.org/10.3390/molecules28186656.
    10.3390/molecules28186656
  3. Guilherme Martins; Karolyne V. Oliveira; Saddam Weheabby; Ammar Al-Hamry; Olfa Kanoun; Tobias Rüffer; Benedito J. C. Cabral; L. G. Paterno. "Experimental-Theoretical Approach for the Chemical Detection of Glyphosate and Its Potential Interferents Using a Copper Complex Fluorescent Probe". Chemosensors 11 3 (2023): 194-194. http://dx.doi.org/10.3390/chemosensors11030194.
    10.3390/chemosensors11030194
  4. Gabriel F. Martins; Bernardo de P. Cardoso; Nuno Galamba; Benedito J. C. Cabral. "Solar–Thermal Fuels and the Role of Carbon Nanomaterials: A Perspective with Emphasis on the Azobenzene System". Energy & Fuels 37 3 (2023): 1731-1756. http://dx.doi.org/10.1021/acs.energyfuels.2c03677.
    10.1021/acs.energyfuels.2c03677
  5. JRS Politi; JBL Martins; BJC Cabral. "Born-Oppenheimer molecular dynamics and electronic properties of liquid H2S: The importance of a non-local approach to dispersion interactions". Journal of Molecular Liquids 366 (2022): 120252-120252. http://dx.doi.org/10.1016/j.molliq.2022.120252.
    10.1016/j.molliq.2022.120252
  6. Leonardo Bruno Assis Oliveira; Tertius L. Fonseca; Benedito J. C. Cabral; Kaline Coutinho; Sylvio Canuto. "Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water". The Journal of Chemical Physics (2021): https://doi.org/10.1063/5.0065723.
    10.1063/5.0065723
  7. Gabriel F. Martins; Bernardo de P. Cardoso; Nuno Galamba; Benedito J. C. Cabral. "Exploring a near-Hartree–Fock–Kohn–Sham approach to study electronic properties of azobenzene in interaction with gold: From clusters to the Au(111) surface". The Journal of Chemical Physics (2020): https://doi.org/10.1063/5.0030315.
    10.1063/5.0030315
  8. Leonardo Bruno Assis Oliveira; Tertius L. Fonseca; Benedito J. C. Cabral. "15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach". Molecules 25 16 (2020): 3616-3616. https://doi.org/10.3390/molecules25163616.
    10.3390/molecules25163616
  9. Gabriel F. Martins; Benedito J. C. Cabral. "Correction to “Electron Propagator Theory Approach to the Electron Binding Energies of a Prototypical Photo-Switch Molecular System: Azobenzene”". The Journal of Physical Chemistry A 123 35 (2019): 7672-7672. https://doi.org/10.1021/acs.jpca.9b07729.
    10.1021/acs.jpca.9b07729
  10. Gabriel F. Martins; Benedito J. C. Cabral. "Electron Propagator Theory Approach to the Electron Binding Energies of a Prototypical Photo-Switch Molecular System: Azobenzene". The Journal of Physical Chemistry A 123 10 (2019): 2091-2099. https://doi.org/10.1021/acs.jpca.9b00532.
    10.1021/acs.jpca.9b00532
  11. N. Galamba; Benedito J. C. Cabral. "Magnetic properties and core electron binding energies of liquid water". The Journal of Chemical Physics 148 4 (2018): 044510-044510. https://doi.org/10.1063/1.5011037.
    10.1063/1.5011037
  12. Cabral, Benedito. "Electron binding energies and the fundamental gap of a push-pull dye in a polar environment: p-nitroaniline in liquid water". (2017):
    10.1016/j.cplett.2016.11.017
  13. Cabral, Benedito. "Dynamics, magnetic properties, and electron binding energies of H2O2 in water". (2017):
    10.1063/1.4985667
  14. Filipe Agapito; Benedito J. Costa Cabral. "Energetics of Radical Formation in Eumelanin Building Blocks: Implications for Understanding Photoprotection Mechanisms in Eumelanin". The Journal of Physical Chemistry A 120 50 (2016): 10018-10022. https://doi.org/10.1021/acs.jpca.6b10122.
    10.1021/acs.jpca.6b10122
  15. Cabral, Benedito J. Costa; Coutinho, Kaline; Canuto, Sylvio. "A First-Principles Approach to the Dynamics and Electronic Properties of p-Nitroaniline in Water". Journal of Physical Chemistry a 120 22 (2016): 3878-3887. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000377842700006&KeyUID=WOS:000377842700006.
    10.1021/acs.jpca.6b01797
  16. Cabral, Benedito. "1. A first principles approach to the electronic properties of liquid and supercritical CO2". Journal of Chemical Physics (2015):
    10.1063/1.4905256
  17. Costa Cabral, Benedito J.; Rivelino, Roberto; Coutinho, Kaline; Canuto, Sylvio. "Probing Lewis Acid Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2". Journal of Physical Chemistry B 119 26 (2015): 8397-8405. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000357623400018&KeyUID=WOS:000357623400018.
    10.1021/acs.jpcb.5b02902
  18. Cabral, Benedito. "Dynamics of endo- vs. exo-complexation and electronic absorption of calix[4]arene-Ar-2". Chemical Physics Letters (2014):
    10.1016/j.cplett.2014.08.036
  19. Cabral, Benedito. "Ab initio calculation of the electronic absorption spectrum of liquid water". Journal of Chemical Physics (2014):
    10.1063/1.4871740
  20. Cabral, Benedito. "Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum". Chemical Physics Letters (2014):
    10.1016/j.cplett.2014.01.047
  21. Martiniano, H.F.M.C.; Costa Cabral, B.J.. "Structure and electronic properties of a strong dipolar liquid: Born-Oppenheimer molecular dynamics of liquid hydrogen cyanide". Chemical Physics Letters 555 (2013): 119-124. http://www.scopus.com/inward/record.url?eid=2-s2.0-84871390744&partnerID=MN8TOARS.
    10.1016/j.cplett.2012.10.080
  22. Cabral, B.J.C.; Coutinho, K.; Canuto, S.. "Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c2 in liquid methanol". Journal of Chemical Physics 138 22 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84879090823&partnerID=MN8TOARS.
    10.1063/1.4808177
  23. Mateus, M.P.S.; Galamba, N.; Cabral, B.J.C.. "Structure and electronic properties of a benzene-water solution". Journal of Chemical Physics 136 1 (2012): http://www.scopus.com/inward/record.url?eid=2-s2.0-84855544559&partnerID=MN8TOARS.
    10.1063/1.3671947
  24. Damasceno, M.V.A.; Cabral, B.J.C.; Coutinho, K.. "Structure and electronic properties of hydrated mesityl oxide: A sequential quantum mechanics/molecular mechanics approach". Theoretical Chemistry Accounts 131 5 (2012): 1-14. http://www.scopus.com/inward/record.url?eid=2-s2.0-84859911129&partnerID=MN8TOARS.
    10.1007/s00214-012-1214-y
  25. Jaramillo, P.; Coutinho, K.; Cabral, B.J.C.; Canuto, S.. "Ionization of chlorophyll-c 2 in liquid methanol". Chemical Physics Letters 546 (2012): 67-73. http://www.scopus.com/inward/record.url?eid=2-s2.0-84865708430&partnerID=MN8TOARS.
    10.1016/j.cplett.2012.07.040
  26. Ferreira, C.; Martiniano, H.F.M.C.; Cabral, B.J.C.; Aquilanti, V.. "Electronic excitation and ionization of hydrogen peroxide-water clusters: Comparison with water clusters". International Journal of Quantum Chemistry 111 7-8 (2011): 1824-1835. http://www.scopus.com/inward/record.url?eid=2-s2.0-79953253995&partnerID=MN8TOARS.
    10.1002/qua.22844
  27. Jaramillo, P.; Coutinho, K.; Cabral, B.J.C.; Canuto, S.. "Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c 2 in methanol". Chemical Physics Letters 516 4-6 (2011): 250-253. http://www.scopus.com/inward/record.url?eid=2-s2.0-80655136971&partnerID=MN8TOARS.
    10.1016/j.cplett.2011.10.016
  28. Mateus, M.P.S.; Galamba, N.; Cabral, B.J.C.. "Electronic properties of hydrogen-bonded complexes of benzene(HCN) 1-4: Comparison with benzene(H 2O) 1-4". Journal of Physical Chemistry A 115 46 (2011): 13714-13723. http://www.scopus.com/inward/record.url?eid=2-s2.0-81555200662&partnerID=MN8TOARS.
    10.1021/jp208595p
  29. Assis, Ana C.; Couto, Narciso; Duarte, M. Filomena; Rodrigues, Paula; Barros, M. Teresa; Costa, M. Lourdes; Cabral, Benedito J. C.; Fernandez, M. Tereza. "Azidoacetone as a complexing agent of transition metals Ni2+/Co2+ promoted dissociation of the C-C bond in azidoacetone". Journal of Mass Spectrometry 46 7 (2011): 696-704. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000292598700012&KeyUID=WOS:000292598700012.
    10.1002/jms.1940
  30. Mateus, M.P.S.; Galamba, N.; Cabral, B.J.C.; Coutinho, K.; Canuto, S.. "Electronic properties of a methane-water solution". Chemical Physics Letters 506 4-6 (2011): 183-189. http://www.scopus.com/inward/record.url?eid=2-s2.0-79954611844&partnerID=MN8TOARS.
    10.1016/j.cplett.2011.03.013
  31. Cabral, Benedito. "Introduction". International Journal of Quantum Chemistry 111 7-8 (2011): 1249-1250. http://www.scopus.com/inward/record.url?eid=2-s2.0-79953245047&partnerID=MN8TOARS.
    10.1002/qua.22887
  32. Martiniano, H.F.M.C.; Cabral, B.J.C.. "Electron binding energies of free base porphyrin and magnesium-porphyrin: A sequential Born-Oppenheimer molecular dynamics/quantum mechanics approach". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 26-32. http://www.scopus.com/inward/record.url?eid=2-s2.0-77649184040&partnerID=MN8TOARS.
    10.1016/j.theochem.2009.09.023
  33. Canuto, S.; Coutinho, K.; Cabral, B.J.C.; Zakrzewski, V.G.; Ortiz, J.V.. "Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion". Journal of Chemical Physics 132 21 (2010): http://www.scopus.com/inward/record.url?eid=2-s2.0-77953602221&partnerID=MN8TOARS.
    10.1063/1.3431081
  34. Costa Cabral, B.J.; Coutinho, K.; Canuto, S.. "Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born-Oppenheimer molecular dynamics approach". Chemical Physics Letters 495 1-3 (2010): 40-45. http://www.scopus.com/inward/record.url?eid=2-s2.0-77955558201&partnerID=MN8TOARS.
    10.1016/j.cplett.2010.06.040
  35. Almeida, T.S.; Cabral, B.J.C.. "Ab initio approach to the electronic properties of sodium-ammonia clusters: Comparison with ammonia clusters". Journal of Chemical Physics 132 9 (2010): http://www.scopus.com/inward/record.url?eid=2-s2.0-77949416059&partnerID=MN8TOARS.
    10.1063/1.3329371
  36. Mata, R.A.; Cabral, B.J.C.; Millot, C.; Coutinho, K.; Canuto, S.. "Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach". Journal of Chemical Physics 130 1 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-58149492120&partnerID=MN8TOARS.
    10.1063/1.3054184
  37. Nunes, P.M.; Estació, S.G.; Lopes, G.T.; Agapito, F.; Santos, R.C.; Costa Cabral, B.J.; Dos Santos, R.M.B.; Martinho Simões, J.A.. "Energetics of terf-butoxyl addition reaction to norbornadiene: A method for estimating the p-bond strength of a carbon-carbon double bond". Journal of Physical Chemistry A 113 23 (2009): 6524-6530. http://www.scopus.com/inward/record.url?eid=2-s2.0-66649100489&partnerID=MN8TOARS.
    10.1021/jp900089t
  38. Mata, R.A.; Stoll, H.; Cabral, B.J.C.. "A simple one-body approach to the calculation of the first electronic absorption band of water". Journal of Chemical Theory and Computation 5 7 (2009): 1829-1837. http://www.scopus.com/inward/record.url?eid=2-s2.0-67849101068&partnerID=MN8TOARS.
    10.1021/ct9001653
  39. Galamba, N.; Costa Cabral, B.J.. "Born-Oppenheimer molecular dynamics of the hydration of Na+ in a water cluster". Journal of Physical Chemistry B 113 50 (2009): 16151-16158. http://www.scopus.com/inward/record.url?eid=2-s2.0-73449088761&partnerID=MN8TOARS.
    10.1021/jp904901b
  40. Fonseca, T.L.; Castro, M.A.; Cabral, B.J.C.; Coutinho, K.; Canuto, S.. "Dipole polarizability and Rayleigh light scattering by the hydrated electron". Chemical Physics Letters 481 1-3 (2009): 73-77. http://www.scopus.com/inward/record.url?eid=2-s2.0-72049096078&partnerID=MN8TOARS.
    10.1016/j.cplett.2009.09.048
  41. Galamba, N.; Mata, R.A.; Costa Cabral, B.J.. "Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential born - oppenheimer molecular dynamics/quantum mechanics approach". Journal of Physical Chemistry A 113 52 (2009): 14684-14690. http://www.scopus.com/inward/record.url?eid=2-s2.0-73949154003&partnerID=MN8TOARS.
    10.1021/jp904687k
  42. Galamba, N.; Cabral, B.J.C.. "The changing hydrogen-bond network of water from the bulk to the surface of a cluster: A born - Oppenheimer molecular dynamics study". Journal of the American Chemical Society 130 52 (2008): 17955-17960. http://www.scopus.com/inward/record.url?eid=2-s2.0-58849143452&partnerID=MN8TOARS.
    10.1021/ja807111y
  43. Estácio, S.G.; Cabral, B.J.C.. "Born-Oppenheimer molecular dynamics of phenol in a water cluster". Chemical Physics Letters 456 4-6 (2008): 170-175. http://www.scopus.com/inward/record.url?eid=2-s2.0-42249087141&partnerID=MN8TOARS.
    10.1016/j.cplett.2008.03.035
  44. Millot, C.; Costa Cabral, B.J.. "Electronic properties of liquid water by sequential molecular dynamics/density functional theory". Chemical Physics Letters (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-46449083865&partnerID=MN8TOARS.
    10.1016/j.cplett.2008.06.059
  45. Agapito, F.; Nunes, P.M.; Costa Cabral, B.J.; Borges Dos Santos, R.M.; Martinho Simões, J.A.. "Energetic differences between the five- and six-membered ring hydrocarbons: Strain energies in the parent and radical molecules". Journal of Organic Chemistry 73 16 (2008): 6213-6223. http://www.scopus.com/inward/record.url?eid=2-s2.0-50149089387&partnerID=MN8TOARS.
    10.1021/jo800690m
  46. Almeida, T.S.; Coutinho, K.; Costa Cabral, B.J.; Canuto, S.. "Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach". Journal of Chemical Physics 128 1 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-38049036815&partnerID=MN8TOARS.
    10.1063/1.2804420
  47. Couto, N.; Ramos, M.J.; Fernandez, M.T.; Rodrigues, P.; Barros, M.T.; Costa, M.L.; Cabral, B.J.C.; Duarte, M.F.. "Study of doubly charged alkaline earth metal and 3-azidopropionitrile complexes by electrospray ionization mass spectrometry". Rapid Communications in Mass Spectrometry 22 4 (2008): 582-590. http://www.scopus.com/inward/record.url?eid=2-s2.0-39749154154&partnerID=MN8TOARS.
    10.1002/rcm.3397
  48. Agapito, F.; Nunes, P.M.; Costa Cabral, B.J.; Borges Dos Santos, R.M.; Martinho Simões, J.A.. "Energetics of the allyl group (Journal of Organic Chemistry (2007) 72, (8772))". Journal of Organic Chemistry 73 6 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-41849109533&partnerID=MN8TOARS.
    10.1021/jo800097z
  49. Nunes, P.M.; Estcio, S.G.; Lopes, G.T.; Costa Cabral, B.J.; Dos Santos, R.M.B.; Simes, J.A.M.. "C-H bond dissociation enthalpies in norbornane. An experimental and computational study". Organic Letters 10 8 (2008): 1613-1616. http://www.scopus.com/inward/record.url?eid=2-s2.0-44449129116&partnerID=MN8TOARS.
    10.1021/ol800333q
  50. Bernardes, C.E.S.; Minas Da Piedade, M.E.; Amaral, L.M.P.F.; Ferreira, A.I.M.C.L.; Ribeiro Da Silva, M.A.V.; Diogo, H.P.; Costa Cabral, B.J.. "Energetics of C-F, C-Cl, C-Br, and C-I bonds in 2-haloethanols. Enthalpies of formation of XCH2CH2OH (X = F, Cl, Br, I) compounds and of the 2-hydroxyethyl radical". Journal of Physical Chemistry A 111 9 (2007): 1713-1720. http://www.scopus.com/inward/record.url?eid=2-s2.0-33947376998&partnerID=MN8TOARS.
    10.1021/jp0675678
  51. Galamba, N.; Cabral, B.J.C.. "First principles molecular dynamics of molten NaCl". Journal of Chemical Physics 126 12 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-34047092891&partnerID=MN8TOARS.
    10.1063/1.2711187
  52. Agapito, F.; Costa Cabral, B.J.; Martinho Simões, J.A.. "A cost-effective basis-set extrapolation scheme: Application to the energetics of homolytic bond dissociation". Journal of Molecular Structure: THEOCHEM 811 1-3 (2007): 361-372. http://www.scopus.com/inward/record.url?eid=2-s2.0-34248203718&partnerID=MN8TOARS.
    10.1016/j.theochem.2006.12.050
  53. Martiniano, H.F.M.C.; Costa Cabral, B.J.; Martinho Simões, J.A.. "Substituent effects on water-assisted proton transfer in [p-XC6H4OH-(H2O)1-3]{ra dical dot}+ clusters". Chemical Physics Letters 442 4-6 (2007): 451-459. http://www.scopus.com/inward/record.url?eid=2-s2.0-34347388213&partnerID=MN8TOARS.
    10.1016/j.cplett.2007.05.083
  54. Cabral Do Couto, P.; Costa Cabral, B.J.. "Electronically excited water aggregates and the adiabatic band gap of water". Journal of Chemical Physics 126 1 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-33846049598&partnerID=MN8TOARS.
    10.1063/1.2423004
  55. Couto, N.; Duarte, M.F.; Fernandez, M.T.; Rodrigues, P.; Barros, M.T.; Costa, M.L.; Costa Cabral, B.J.. "Complexation of Transition Metals by 3-Azidopropionitrile. An Electrospray Ionization Mass Spectrometry Study". Journal of the American Society for Mass Spectrometry 18 3 (2007): 453-465. http://www.scopus.com/inward/record.url?eid=2-s2.0-33847335930&partnerID=MN8TOARS.
    10.1016/j.jasms.2006.10.018
  56. Borges Dos Santos, R.M.; Costa Cabral, B.J.; Martinho Simões, J.A.. "Bond-dissociation enthalpies in the gas phase and in organic solvents: Making ends meet". Pure and Applied Chemistry 79 8 (2007): 1369-1382. http://www.scopus.com/inward/record.url?eid=2-s2.0-34547877558&partnerID=MN8TOARS.
    10.1351/pac200779081369
  57. Galamba, N.; Costa Cabral, B.J.. "First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer". Journal of Chemical Physics 127 9 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-34548481932&partnerID=MN8TOARS.
    10.1063/1.2768968
  58. Agapito, F.; Nunes, P.M.; Cabral, B.J.C.; Dos Santos, R.M.B.; Simões, J.A.M.. "Energetics of the allyl group". Journal of Organic Chemistry 72 23 (2007): 8770-8779. http://www.scopus.com/inward/record.url?eid=2-s2.0-35948935559&partnerID=MN8TOARS.
    10.1021/jo701397r
  59. Mateus, M.P.S.; Cabral, B.J.C.. "Electron binding energies of organic azides: Green's function and density functional theory versus Hartree-Fock calculations". Chemical Physics Letters 448 4-6 (2007): 280-286. http://www.scopus.com/inward/record.url?eid=2-s2.0-35648978919&partnerID=MN8TOARS.
    10.1016/j.cplett.2007.10.006
  60. Lopes, S.C.D.N.; Soares, C.M.; Baptista, A.M.; Goormaghtigh, E.; Cabral, B.J.C.; Castanho, M.A.R.B.. "Conformational and orientational guidance of the analgesic dipeptide kyotorphin induced by lipidic membranes: Putative correlation toward receptor docking". Journal of Physical Chemistry B 110 7 (2006): 3385-3394. http://www.scopus.com/inward/record.url?eid=2-s2.0-33644895138&partnerID=MN8TOARS.
    10.1021/jp053651w
  61. Godinho, S.S.M.C.; Cabral Do Couto, P.; Costa Cabral, B.J.. "Photochemistry of AgCl-water clusters: Comparison with Cl --water clusters". Chemical Physics Letters 419 4-6 (2006): 340-345. http://www.scopus.com/inward/record.url?eid=2-s2.0-32344431714&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.11.098
  62. Cabral Do Couto, P.; Costa Cabral, B.J.; Simões, J.A.M.. "The enthalpy of formation of the pentane-2,4-dionate radical: A complete basis set approach". Chemical Physics Letters 419 4-6 (2006): 486-491. http://www.scopus.com/inward/record.url?eid=2-s2.0-32444445992&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.11.124
  63. Cabral do Couto, P.; Costa Cabral, B.J.; Martinho Simões, J.A.. "S-H bond dissociation enthalpies: The importance of a complete basis set approach". Chemical Physics Letters 421 4-6 (2006): 504-507. http://www.scopus.com/inward/record.url?eid=2-s2.0-33645843942&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.02.009
  64. Costa Cabral, B.J.; Canuto, S.. "Reply to comment on 'The enthalpy of the O-H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations'". Chemical Physics Letters 417 4-6 (2006): 570-572. http://www.scopus.com/inward/record.url?eid=2-s2.0-29344443449&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.09.140
  65. Nunes, P.M.; Agapito, F.; Cabral, B.J.C.; Borges Dos Santos, R.M.; Martinho Simões, J.A.. "Enthalpy of formation of the cyclopentadienyl radical: Photoacoustic calorimetry and ab initio studies". Journal of Physical Chemistry A 110 15 (2006): 5130-5134. http://www.scopus.com/inward/record.url?eid=2-s2.0-33646433961&partnerID=MN8TOARS.
    10.1021/jp060325n
  66. do Couto, P.C.; Costa Cabral, B.J.; Canuto, S.. "Electron binding energies of water clusters: Implications for the electronic properties of liquid water". Chemical Physics Letters 429 1-3 (2006): 129-135. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748539380&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.08.046
  67. Rivelino, R.; Cabral, B.J.C.; Coutinho, K.; Canuto, S.. "Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation". Chemical Physics Letters 407 1-3 (2005): 13-17. http://www.scopus.com/inward/record.url?eid=2-s2.0-17844372986&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.03.049
  68. Cabral, B.J.C.. "The vibrational structure of the OH radical in solid argon: A transfer-matrix path-integral approach". International Journal of Quantum Chemistry 103 5 (2005): 610-616. http://www.scopus.com/inward/record.url?eid=2-s2.0-20844434922&partnerID=MN8TOARS.
    10.1002/qua.20589
  69. Godinho, S.S.M.C.; Cabral Do Couto, P.; Costa Cabral, B.J.. "Polarization effects and charge separation in AgCl-water clusters". Journal of Chemical Physics 122 4 (2005): http://www.scopus.com/inward/record.url?eid=2-s2.0-22944452112&partnerID=MN8TOARS.
    10.1063/1.1826032
  70. Agapito, F.; Costa Cabral, B.J.; Martinho Simões, J.A.. "Carbon-hydrogen bond dissociation enthalpies in ethers: A theoretical study". Journal of Molecular Structure: THEOCHEM 719 1-3 (2005): 109-114. http://www.scopus.com/inward/record.url?eid=2-s2.0-15944361824&partnerID=MN8TOARS.
    10.1016/j.theochem.2005.01.028
  71. Cabral, B.J.C.; Canuto, S.. "The enthalpy of the O-H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations". Chemical Physics Letters 406 4-6 (2005): 300-305. http://www.scopus.com/inward/record.url?eid=2-s2.0-17644417507&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.02.100
  72. Do Couto, P.C.; Estácio, S.G.; Cabral, B.J.C.. "The Kohn-Sham density of states and band gap of water: From small clusters to liquid water". Journal of Chemical Physics 123 5 (2005): http://www.scopus.com/inward/record.url?eid=2-s2.0-23944481682&partnerID=MN8TOARS.
    10.1063/1.1979487
  73. Agapito, F.; Costa Cabral, B.J.; Martinho Simões, J.A.. "Oxygen-oxygen bond dissociation enthalpies of di-tert-butyl peroxide and di-trifluoromethyl peroxide". Journal of Molecular Structure: THEOCHEM 729 3 (2005): 223-227. http://www.scopus.com/inward/record.url?eid=2-s2.0-24944517046&partnerID=MN8TOARS.
    10.1016/j.theochem.2005.06.004
  74. Pinto, S.S.; Diogo, H.P.; Guedes, R.C.; Costa Cabral, B.J.; Minas Da Piedade, M.E.; Martinho Simões, J.A.. "Energetics of hydroxybenzoic acids and of the corresponding carboxyphenoxyl radicals. Intramolecular hydrogen bonding in 2-hydroxybenzoic acid". Journal of Physical Chemistry A 109 42 (2005): 9700-9708. http://www.scopus.com/inward/record.url?eid=2-s2.0-27744499128&partnerID=MN8TOARS.
    10.1021/jp054220g
  75. Coutinho, K.; Cabral, B.J.C.; Canuto, S.. "Can larger dipoles solvate less? solute-solvent hydrogen bond and the differential solvation of phenol and phenoxy". Chemical Physics Letters 399 4-6 (2004): 534-538. http://www.scopus.com/inward/record.url?eid=2-s2.0-10944256416&partnerID=MN8TOARS.
    10.1016/j.cplett.2004.10.063
  76. Estácio, S.G.; Do Couto, P.C.; Costa Cabral, B.J.; Da Piedade, M.E.M.; Simões, J.A.M.. "Energetics of intramolecular hydrogen bonding in di-substituted benzenes by the ortho-para method". Journal of Physical Chemistry A 108 49 (2004): 10834-10843. http://www.scopus.com/inward/record.url?eid=2-s2.0-10844251015&partnerID=MN8TOARS.
    10.1021/jp0473422
  77. Correia, C.F.; Borges Dos Santos, R.M.; Estácio, S.G.; Telo, J.P.; Costa Cabral, B.J.; Martinho Simões, J.A.. "Reaction of para-hydroxy-substituted diphenylmethanes with tert-butoxy radical". ChemPhysChem 5 8 (2004): 1217-1221. http://www.scopus.com/inward/record.url?eid=2-s2.0-4544236322&partnerID=MN8TOARS.
    10.1002/cphc.200400044
  78. Estácio, S.G.; Cabral Do Couto, P.; Guedes, R.C.; Costa Cabral, B.J.; Martinho Simões, J.A.. "Homolytic dissociation in hydrogen-bonding liquids: Energetics of the phenol O-H bond in methanol and the water O-H bond in water". Theoretical Chemistry Accounts 112 4 (2004): 282-289. http://www.scopus.com/inward/record.url?eid=2-s2.0-4944222324&partnerID=MN8TOARS.
    10.1007/s00214-004-0580-5
  79. Alemany, M.M.G.; Martins, J.L.; Costa Cabral, B.J.. "First-principles molecular dynamics of liquid rubidium at low density". Journal of Non-Crystalline Solids 347 1-3 (2004): 100-105. http://www.scopus.com/inward/record.url?eid=2-s2.0-9644275474&partnerID=MN8TOARS.
    10.1016/j.jnoncrysol.2004.09.014
  80. Godinho, S.S.M.C.; Do Couto, P.C.; Cabral, B.J.C.. "Charge separation and charge transfer to solvent in NaCl-water clusters". Chemical Physics Letters 399 1-3 (2004): 200-205. http://www.scopus.com/inward/record.url?eid=2-s2.0-10944248954&partnerID=MN8TOARS.
    10.1016/j.cplett.2004.10.016
  81. Cabral Do Couto, P.; Guedes, R.C.; Costa Cabral, B.J.. "The density of states and band gap of liquid water by sequential Monte Carlo/quantum mechanics calculations". Brazilian Journal of Physics 34 1 (2004): 42-47. http://www.scopus.com/inward/record.url?eid=2-s2.0-2442687682&partnerID=MN8TOARS.
  82. Mata, R.A.; Costa Cabral, B.J.. "Structural, energetic, and electronic properties of (CH3CN) 2-8 clusters by density functional theory". Journal of Molecular Structure: THEOCHEM 673 1-3 (2004): 155-164. http://www.scopus.com/inward/record.url?eid=2-s2.0-1542291142&partnerID=MN8TOARS.
    10.1016/j.theochem.2003.12.011
  83. Lopes, S.C.D.N.; Goormaghtigh, E.; Costa Cabral, B.J.; Castanho, M.A.R.B.. "Filipin Orientation Revealed by Linear Dichroism. Implication for a Model of Action". Journal of the American Chemical Society 126 17 (2004): 5396-5402. http://www.scopus.com/inward/record.url?eid=2-s2.0-2342567654&partnerID=MN8TOARS.
    10.1021/ja031782+
  84. Correia, C.F.; Guedes, R.C.; Borges Dos Santos, R.M.; Costa Cabral, B.J.; Martinho Simões, J.A.. "O-H Bond dissociation enthalpies in hydroxyphenols. A time-resolved photoacoustic calorimetry and quantum chemistry study". Physical Chemistry Chemical Physics 6 9 (2004): 2109-2118. http://www.scopus.com/inward/record.url?eid=2-s2.0-2942612988&partnerID=MN8TOARS.
    10.1039/b314093h
  85. Guedes, R.C.; Do Couto, P.C.; Costa Cabral, B.J.. "Binding energy, structure, and vibrational spectra of (HCl)2-6 and (HF)2-10 clusters by density functional theory". Journal of Chemical Physics 118 3 (2003): 1272-1281. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037439725&partnerID=MN8TOARS.
    10.1063/1.1528952
  86. Coutinho, K.; Guedes, R.C.; Cabral, B.J.C.; Canuto, S.. "Electronic polarization of liquid water: Converged Monte Carlo-quantum mechanics results for the multipole moments". Chemical Physics Letters 369 3-4 (2003): 345-353. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037450577&partnerID=MN8TOARS.
    10.1016/S0009-2614(02)02026-2
  87. Guedes, R.C.; Coutinho, K.; Costa Cabral, B.J.; Canuto, S.. "Differential hydration of phenol and phenoxy radical and the energetics of the phenol O-H bond in solution". Journal of Physical Chemistry B 107 18 (2003): 4304-4310. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037678805&partnerID=MN8TOARS.
  88. Cabral Do Couto, P.; Guedes, R.C.; Cabral, B.J.C.; Martinho Simoes, J.A.. "The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation". Journal of Chemical Physics 119 14 (2003): 7344-7355. http://www.scopus.com/inward/record.url?eid=2-s2.0-0142180088&partnerID=MN8TOARS.
    10.1063/1.1605939
  89. Costa Cabral, B.J.; Martins, J.L.. "Ab initio molecular dynamics of liquid K-Tl". Journal of Non-Crystalline Solids 312-314 (2002): 69-73. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036787958&partnerID=MN8TOARS.
    10.1016/S0022-3093(02)01651-4
  90. Dos Santos, R.M.B.; Muralha, V.S.F.; Correia, C.F.; Guedes, R.C.; Costa Cabral, B.J.; Simões, J.A.M.. "S-H bond dissociation enthalpies in thiophenols: A time-resolved photoacoustic calorimetry and quantum chemistry study". Journal of Physical Chemistry A 106 42 (2002): 9883-9889. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037168316&partnerID=MN8TOARS.
    10.1021/jp025677i
  91. Lagoa, A.L.C.; Diogo, H.P.; Minas da Piedade, M.E.; Amaral, L.M.P.F.; Guedes, R.C.; Costa Cabral, B.J.; Kulikov, D.V.; et al. "Energetics of the C-Cl bond in CH3CH(Cl)COOH. Enthalpy of formation of (S)-(-)-2-chloropropionic acid and of the 1-carboxyethyl radical". Journal of Physical Chemistry A 106 42 (2002): 9855-9861. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037168353&partnerID=MN8TOARS.
    10.1021/jp020412p
  92. Cabral, B.J.C.; Tsallis, C.. "Metastability and weak mixing in classical long-range many-rotator systems". Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 66 6 (2002): http://www.scopus.com/inward/record.url?eid=2-s2.0-41349117638&partnerID=MN8TOARS.
    10.1103/PhysRevE.66.065101
  93. Cabral Do Couto, P.; Guedes, R.C.; Costa Cabral, B.J.; Martinho Simões, J.A.. "Phenol O-H bond dissociation energy in water clusters". International Journal of Quantum Chemistry 86 3 (2002): 297-304. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037137937&partnerID=MN8TOARS.
    10.1002/qua.1110
  94. Bernardino, R.J.; Costa Cabral, B.J.. "Complexation of calix[4]arene with alkali metal cations: Conformational binding selectivity and cation-p driven inclusion". Supramolecular Chemistry 14 1 (2002): 57-66. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036487138&partnerID=MN8TOARS.
    10.1080/10610270290006574
  95. Bernardino, R.J.; Costa Cabral, B.J.. "Structure and conformational equilibrium of thiacalix[4]arene by density functional theory". Journal of Molecular Structure: THEOCHEM 549 3 (2001): 253-260. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035855302&partnerID=MN8TOARS.
    10.1016/S0166-1280(01)00521-8
  96. Costa Cabral, B.J.; Guedes, R.C.; Pai-Panandiker, R.S.; Nieto de Castro, C.A.. "Hydrogen bonding and the dipole moment of hydrofluorocarbons by density functional theory". Physical Chemistry Chemical Physics 3 19 (2001): 4200-4207. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035721623&partnerID=MN8TOARS.
    10.1039/b102879k
  97. Lagoa, A.L.C.; Diogo, H.P.; Dias, M.P.; Minas Da Piedade, M.E.; Amaral, L.M.P.F.; Ribeiro Da Silva, M.A.V.; Martinho Simões, J.A.; et al. "Energetics of C - Cl, C - Br, and C - I bonds in haloacetic acids: Enthalpies of formation of XCH2COOH (X = Cl, Br, I) compounds and the carboxymethyl radical". Chemistry - A European Journal 7 2 (2001): 483-489. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035910602&partnerID=MN8TOARS.
  98. Costa Cabral, B.J.. "Fluids of strongly interacting dipoles: Monte Carlo sampling using Tsallis statistics". Physica A: Statistical Mechanics and its Applications 295 1-2 (2001): 234-241. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035369518&partnerID=MN8TOARS.
    10.1016/S0378-4371(01)00080-2
  99. Costa Cabral, B.J.. "Structure of polydisperse dipolar hard-sphere fluids". Journal of Chemical Physics 112 9 (2000): 4351-4356. http://www.scopus.com/inward/record.url?eid=2-s2.0-0008028719&partnerID=MN8TOARS.
  100. Guedes, R.C.; Costa Cabral, B.J.; Martinho Simões, J.A.; Diogo, H.P.. "Thermochemical properties and structure of phenol-(H2O)1-6 and phenoxy-(H2O)1-4 by density functional theory". Journal of Physical Chemistry A 104 25 (2000): 6062-6068. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033707648&partnerID=MN8TOARS.
  101. Costa Cabral, B.J.; Costa, M.L.. "Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate". Journal of Molecular Structure: THEOCHEM 469 (1999): 55-61. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033199792&partnerID=MN8TOARS.
    10.1016/S0166-1280(98)00566-1
  102. Costa Cabral, B.J.; Martins, J.L.. "Homocoordination preference in NaCs and LiNa liquid alloys by first principles molecular dynamics". Journal of Chemical Physics 111 11 (1999): 5067-5072. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000907062&partnerID=MN8TOARS.
  103. Bernardino, R.J.; Costa Cabral, B.J.. "Structure, conformational equilibrium, and proton affinity of calix[4]arene by density functional theory". Journal of Physical Chemistry A 103 45 (1999): 9080-9085. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000593645&partnerID=MN8TOARS.
  104. Bizarro, M.M.; Costa Cabral, B.J.; Borges Dos Santos, R.M.B.; Martinho Simões, J.A.. "Substituent effects on the O-H bond dissociation enthalpies in phenolic compounds: Agreements and controversies". Pure and Applied Chemistry 71 7 (1999): 1249-1256. http://www.scopus.com/inward/record.url?eid=2-s2.0-0006895855&partnerID=MN8TOARS.
  105. Costa Cabral, B.J.; Martins, J.L.. "First principles molecular dynamics of a liquid Li-Na alloy". Journal of Molecular Structure: THEOCHEM 463 1-2 (1999): 145-149. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033597063&partnerID=MN8TOARS.
    10.1016/S0166-1280(98)00415-1
  106. Fernandez, M.T.; Williams, C.; Mason, R.S.; Costa Cabral, B.J.. "Experimental and theoretical proton affinity of limonene". Journal of the Chemical Society - Faraday Transactions 94 10 (1998): 1427-1430. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748588132&partnerID=MN8TOARS.
  107. Costa Cabral, B.J.. "Theoretical calculations of the molecular properties of a CFC substitute: CHCl2CF3 (HCFC-123)". Journal of Molecular Structure: THEOCHEM 452 1-3 (1998): 117-124. http://www.scopus.com/inward/record.url?eid=2-s2.0-0008611068&partnerID=MN8TOARS.
  108. Bernardino, R.J.; Costa Cabral, B.J.; Pereira, J.L.C.. "Hydrogen bonding and conformational equilibrium in p-tert-butyldihomooxacalix[4]arene". Journal of Molecular Structure: THEOCHEM 455 1 (1998): 23-32. http://www.scopus.com/inward/record.url?eid=2-s2.0-0042032818&partnerID=MN8TOARS.
  109. Catarino, MI; Cabral, BJC; Costa, ML. "Ab initio and density functional study of azidoacetone". Theochem-Journal of Molecular Structure 397 (1997): 223-230. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1997XJ80400022&KeyUID=WOS:A1997XJ80400022.
  110. Catarino, M.I.; Costa Cabral, B.J.; Costa, M.L.. "Ab initio and density functional study of azidoacetone". Journal of Molecular Structure: THEOCHEM 397 1-3 (1997): 223-230. http://www.scopus.com/inward/record.url?eid=2-s2.0-0011696890&partnerID=MN8TOARS.
  111. Costa Cabral, B.J.; Bakker Fonseca, R.G.; Martinho Simões, J.A.. "Density-functional and density-functional reaction field calculations of the molecular properties of phenol". Chemical Physics Letters 258 3-4 (1996): 436-444. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030590194&partnerID=MN8TOARS.
  112. Wilson, M.; Madden, P.A.; Costa-Cabral, B.J.. "Quadrupole polarization in simulations of ionic systems: Application to AgCl". Journal of Physical Chemistry 100 4 (1996): 1227-1237. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000179163&partnerID=MN8TOARS.
  113. Cabral, B.J.C.. "Condensed-phase effects on the conformational equilibrium of ethylene glycol". International Journal of Quantum Chemistry 60 7 (1996): 1651-1660. http://www.scopus.com/inward/record.url?eid=2-s2.0-3743150979&partnerID=MN8TOARS.
  114. Cabral, B.J.C.; Martins, J.L.. "First principles molecular dynamics simulation of liquid rubidium". Journal of Molecular Structure: THEOCHEM 330 1-3 (1995): 273-277. http://www.scopus.com/inward/record.url?eid=2-s2.0-58149210414&partnerID=MN8TOARS.
    10.1016/0166-1280(94)03850-K
  115. Cabral, B.J.C.; Costa, M.L.. "Molecular properties of 2-azidoethanol and 2-chloroethyl azide. A theoretical study". Journal of Molecular Structure: THEOCHEM 339 1-3 (1995): 143-151. http://www.scopus.com/inward/record.url?eid=2-s2.0-0344718790&partnerID=MN8TOARS.
  116. Cabral, B.J.C.; Costa, M.L.. "Density functional study of molecular properties of hydrazoic acid and methyl azide". Journal of Molecular Structure: THEOCHEM 343 C (1995): 31-41. http://www.scopus.com/inward/record.url?eid=2-s2.0-0011575146&partnerID=MN8TOARS.
  117. Cabral, B.J.C.; Martins, J.L.. "First-principles molecular dynamics of liquid cesium and rubidium". Physical Review B 51 2 (1995): 872-877. http://www.scopus.com/inward/record.url?eid=2-s2.0-15744372908&partnerID=MN8TOARS.
    10.1103/PhysRevB.51.872
  118. CABRAL, BJC; COSTA, ML. "DENSITY-FUNCTIONAL STUDY OF MOLECULAR-PROPERTIES OF HYDRAZOIC ACID AND METHYL AZIDE". Theochem-Journal of Molecular Structure 343 (1995): 31-41. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1995TE59800004&KeyUID=WOS:A1995TE59800004.
  119. FREITAS, FFM; FERNANDES, FMSS; CABRAL, BJC. "VAPOR-LIQUID-EQUILIBRIUM AND STRUCTURE OF METHYL-IODIDE LIQUID". Journal of Physical Chemistry 99 14 (1995): 5180-5186. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1995QR22800045&KeyUID=WOS:A1995QR22800045.
    10.1021/j100014a045
  120. Prates Ramalho, J.P.; Costa Cabral, B.J.; Silva Fernandes, F.M.S.. "Improved propagators for the path integral study of quantum systems". Journal of Chemical Physics 98 4 (1993): 3300-3305. http://www.scopus.com/inward/record.url?eid=2-s2.0-0039382982&partnerID=MN8TOARS.
  121. Amaral, L.A.N.; Cabral, B.J.C.. "Monte Carlo simulation of the methylchloride liquid-vapour interface". Journal of Physics: Condensed Matter 5 13 (1993): 1919-1934. http://www.scopus.com/inward/record.url?eid=2-s2.0-36149030909&partnerID=MN8TOARS.
    10.1088/0953-8984/5/13/009
  122. Freitas, F.F.M.; Cabral, B.J.C.; Fernandes, F.M.S.S.. "Computer simulation of liquid methyl chloride". Journal of Physical Chemistry 97 37 (1993): 9470-9477. http://www.scopus.com/inward/record.url?eid=2-s2.0-0344727367&partnerID=MN8TOARS.
  123. Cabral, B.J.C.; Costa, M.L.; Ferreira, M.A.A.. "Molecular structure and ionization energies of azides: an ab initio study of hydrazoic acid, methyl azide and ethyl azide". Journal of Molecular Structure: THEOCHEM 281 2-3 (1993): 185-193. http://www.scopus.com/inward/record.url?eid=2-s2.0-0142244945&partnerID=MN8TOARS.
  124. FERREIRA, MA; CABRAL, BJC; OLIVEIRA, MC; BAER, T. "DISSOCIATION MECHANISMS OF ENERGY-SELECTED CHLOROBUTANE IONS - EXPERIMENT AND THEORY". Organic Mass Spectrometry 28 10 (1993): 1229-1237. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1993MJ25900037&KeyUID=WOS:A1993MJ25900037.
    10.1002/oms.1210281039
  125. COSTA, ML; CABRAL, BJC; FERREIRA, MAA. "UVPES OF SOME ALIPHATIC AZIDES .3.". Journal of Molecular Structure 249 2-4 (1991): 181-188. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1991GJ32200009&KeyUID=WOS:A1991GJ32200009.
    10.1016/0022-2860(91)85066-C
  126. Cabral, B.J.C.; Albuquerque, L.M.P.C.; Fernandes, F.M.S.S.. "Ab initio study of the conformational equilibrium of ethylene glycol". Theoretica Chimica Acta 78 4 (1991): 271-280. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001124773&partnerID=MN8TOARS.
    10.1007/BF01112850
  127. Costa, M.L.; Costa Cabral, B.J.; Almoster Ferreira, M.A.. "UVPES of some aliphatic azides Part III". Journal of Molecular Structure 249 2-4 (1991): 181-188. http://www.scopus.com/inward/record.url?eid=2-s2.0-0039111964&partnerID=MN8TOARS.
  128. Prates Ramalho, J.P.; Costa Cabral, B.J.; Silva Fernandes, F.M.S.. "A Monte Carlo and transfer-matrix grid path-integral study of the vibrational structure of Br2 in solid argon". Chemical Physics Letters 184 1-3 (1991): 53-60. http://www.scopus.com/inward/record.url?eid=2-s2.0-0013020117&partnerID=MN8TOARS.
  129. Cabral, B.J.C.; Natalia, M.; Cordeiro, D.S.; Da Gama, M.M.T.. "The structure of molten CsAu: Ab initio and Monte Carlo study". Journal of Physics: Condensed Matter 3 29 (1991): 5615-5620. http://www.scopus.com/inward/record.url?eid=2-s2.0-36149028885&partnerID=MN8TOARS.
    10.1088/0953-8984/3/29/014
  130. COSTA, ML; CABRAL, BJC; FERREIRA, MAA. "UVPES OF SOME ALIPHATIC AZIDES .2.". Journal of Molecular Structure 220 (1990): 315-319. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1990CZ97300028&KeyUID=WOS:A1990CZ97300028.
    10.1016/0022-2860(90)80121-Y
  131. Costa Cabral, B.J.; Rivail, J.L.; Bigot, B.. "A Monte Carlo simulation study of a polarizable liquid: Influence of the electrostatic induction on its thermodynamic and structural properties". The Journal of Chemical Physics 86 3 (1987): 1467-1473. http://www.scopus.com/inward/record.url?eid=2-s2.0-0039181551&partnerID=MN8TOARS.
  132. Rinaldi, D.; Costa Cabral, B.J.; Rivail, J.-L.. "Influence of dispersion forces on the electronic structure of a solvated molecule". Chemical Physics Letters 125 5-6 (1986): 495-499. http://www.scopus.com/inward/record.url?eid=2-s2.0-0005625499&partnerID=MN8TOARS.
  133. RINALDI, D; CABRAL, BJC; RIVAIL, JL. "INFLUENCE OF DISPERSION FORCES ON THE ELECTRONIC-STRUCTURE OF A SOLVATED MOLECULE". Chemical Physics Letters 125 5-6 (1986): 495-499. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1986C169900017&KeyUID=WOS:A1986C169900017.
    10.1016/0009-2614(86)87087-7
  134. BIGOT, B; COSTACABRAL, BJ; RIVAIL, JL. "CONFORMATIONAL EQUILIBRIUM OF 1,2-DICHLOROETHANE IN METHYLCHLORIDE - A MONTE-CARLO SIMULATION OF THE DIFFERENTIAL GAUCHE-ANTI SOLVATION". Journal of Chemical Physics 83 6 (1985): 3083-3094. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1985AQW5800059&KeyUID=WOS:A1985AQW5800059.
    10.1063/1.449213
  135. CABRAL, BJC; RINALDI, D; RIVAIL, JL. "ON THE CALCULATION OF THE DISPERSION CONTRIBUTION TO THE FREE-ENERGY OF SOLVATION BY USING CAVITY MODELS". Comptes Rendus De L Academie Des Sciences Serie Ii 298 16 (1984): 675-678. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:A1984SU29700001&KeyUID=WOS:A1984SU29700001.
  136. Costa Cabral, B.J.; Rinaldi, D.; Rivail, J.L.. "A Monte Carlo study of electrostatic solvation energies in molecular liquids". Chemical Physics Letters 93 2 (1982): 157-161. http://www.scopus.com/inward/record.url?eid=2-s2.0-26844551811&partnerID=MN8TOARS.
  137. Costa Cabral, B.J.; Vianna, J.D.M.. "New basis set for molecular calculations. II. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals". Journal of Physics B: Atomic and Molecular Physics 13 2 (1980): 211-216. http://www.scopus.com/inward/record.url?eid=2-s2.0-36149038169&partnerID=MN8TOARS.
    10.1088/0022-3700/13/2/010